The difference in the degree of localization between the LFMO and NBO basis sets, and its effects on the energy partitions

Journal of Molecular Structure: THEOCHEM

Volumn 729, Issue 3, 2005, Pages 185-191

  Liu, Xiang Wen ^a   Bao, Peng ^a   Ma, Yan Ping ^a   Yu, Zhong Heng ^a  

^a INSTITUTE OF CHEMISTRY   (China)

Author keywords

Localized fragment molecular orbital; Morokuma's SCF energy partition; Natural bond orbital; NBO energetic analysis; Vertical resonance energy

Indexed keywords

EID: 24944571013     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.04.010     Document Type: Article

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